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2006 | 4 | 2 | 223-233
Tytuł artykułu

Theoretical studies on the binding affinities of β-cyclodextrin to small molecules and monosaccharides

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
Equilibrium geometries and electronic structures of complexes between β-cyclodextrin (β-CD) and some small molecules as well as monosaccharides were investigated by Austin Model 1 (AM1) to obtain binding energy of the complexes. It was indicated that β-CD could bind the structurally similar solvent molecules and monosaccharides because of the negative binding energy of the complexes, and especially could show the chiral binding ability to monosaccharides with more hydroxyl groups, due to its chiral characteristics. The complexes were stabilized by the hydrogen bonding between β-CD and guests. Based on the AM1 optimized geometries, the IR spectra were calculated by AM1 method. Vibration frequencies of O-H bonds in the guests were red-shifted owing to the weakening of the O-H bonds with the formation of the complexes.
Słowa kluczowe
Wydawca
Czasopismo
Rocznik
Tom
4
Numer
2
Strony
223-233
Opis fizyczny
Daty
wydano
2006-06-01
online
2006-06-01
Twórcy
autor
  • Department of Chemistry, Zhejiang University, Hangzhou, 310027, People’s Republic of China
autor
  • Department of Chemistry, Zhejiang University, Hangzhou, 310027, People’s Republic of China
autor
  • Department of Chemistry, Zhejiang University, Hangzhou, 310027, People’s Republic of China , wushi@zju.edu.cn
Bibliografia
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  • [18] Q.W. Teng, S. Wu, S.Q. Chen, Y.D. Zhang and X.M. Zheng: “Molecular recognition and “on-off” switching of cyclobis(paraquat-p-phenylene) to neutral guests”, Chem. J. Chinese Universities, Vol. 23, (2002), pp. 1331–1334.
  • [19] S. Wu, Q.W. Teng, X.F. Chen and R.H. Zhou: “Molecular recognition and on-off switching of calix[4]arenes to monosaccharides pyridine derivatives”, Chem. J. Chinese Universities, Vol. 24, (2003), pp. 1271–1273.
  • [20] L.Y. Qi, Q.W. Teng, S. Wu and Z.Z. Liu: “Study on molecular recognition of crown ethers to aniline and monosaccharides”, Chinese J. Struct. Chem., Vol. 24, (2005), pp. 537–540.
  • [21] L.Y. Qi, Q.W. Teng, S. Wu and Z.Z. Liu: “Molecular recognition and “On-off” switching of 30-crown-10 to biological-polar guest molecules”, Chem. J. Chinese Universities, Vol. 26, (2005), pp. 1909–1912.
  • [22] L.L. Zhu, Q.W. Teng and S. Wu: “Study on UV, IR and NMR Spectra of Double Hydrogen-bonded Complexes”, Chinese J. Struct. Chem., Vol. 25(2), (2006), pp. 143–148.
  • [23] L.L. Zhu, Q.W. Teng and S. Wu: “Studies on Hydrogen-Bonding Complexes of Melamine and Cyclotrione”, Chem. J. Chinese Universities, Vol. 27(3), (2006), to be published.
  • [24] M.J. Frisch et al.: Gaussian 03, Revision B.01, Gaussian Inc., Pittsburgh, PA, 2003.
  • [25] Y.M. Zhang and T.B. Wei: “Study on Inclusion Compounds of β-Cyclodextrin with α-and β-Naphthol”, J. Northwest Normal University (Nature Science), Vol. 36, (2000), pp. 70–74.
Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-006-0013-5
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